CID 80744

17418-72-3

Structural Information

Molecular Formula

C₁₄H₁₀N₂O₁₀S₂

SMILES

C1=C(C2=C(C(=C1S(=O)(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3O)S(=O)(=O)O)N)N

InChI

InChI=1S/C14H10N2O10S2/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)8-4(16)2-6(28(24,25)26)12(18)10(8)14(9)20/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26)

InChIKey

WKMGHKXPMKHFLG-UHFFFAOYSA-N

Compound name

4,5-diamino-1,8-dihydroxy-9,10-dioxoanthracene-2,7-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7
Patents: 429.9777 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	430.984976	184.3
[M+Na]+	452.966918	191.5
[M-H]-	428.970424	182.5
[M+NH4]+	448.011523	191.9
[M+K]+	468.940858	187.2
[M+H-H2O]+	412.974960	179.2
[M+HCOO]-	474.975901	187.8
[M+CH3COO]-	488.991551	223.9
[M+Na-2H]-	450.952366	190.6
[M]+	429.97715142	187.3
[M]-	429.97824858	187.3

Literature stripe

literature stripe

Patent stripe

patents stripe